Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Designing electrolytes and interphases for high-energy lithium batteries
High-energy and stable lithium-ion batteries are desired for next-generation electric devices
and vehicles. To achieve their development, the formation of stable interfaces on high …
and vehicles. To achieve their development, the formation of stable interfaces on high …
Chemical reaction networks and opportunities for machine learning
Chemical reaction networks (CRNs), defined by sets of species and possible reactions
between them, are widely used to interrogate chemical systems. To capture increasingly …
between them, are widely used to interrogate chemical systems. To capture increasingly …
Toward a mechanistic model of solid–electrolyte interphase formation and evolution in lithium-ion batteries
The formation of passivation films by interfacial reactions, though critical for applications
ranging from advanced alloys to electrochemical energy storage, is often poorly understood …
ranging from advanced alloys to electrochemical energy storage, is often poorly understood …
Elementary decomposition mechanisms of lithium hexafluorophosphate in battery electrolytes and interphases
EWC Spotte-Smith, TB Petrocelli, HD Patel… - ACS Energy …, 2022 - ACS Publications
Electrolyte decomposition constitutes an outstanding challenge to long-life Li-ion batteries
(LIBs) as well as emergent energy storage technologies, contributing to protection via solid …
(LIBs) as well as emergent energy storage technologies, contributing to protection via solid …
Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modelling
Due to its high energy density, lithium metal is a promising electrode for future energy
storage. However, its practical capacity, cyclability and safety heavily depend on controlling …
storage. However, its practical capacity, cyclability and safety heavily depend on controlling …
Quantitatively determining surface–adsorbate properties from vibrational spectroscopy with interpretable machine learning
Learning microscopic properties of a material from its macroscopic measurables is a grand
and challenging goal in physical science. Conventional wisdom is to first identify material …
and challenging goal in physical science. Conventional wisdom is to first identify material …
Understanding solid electrolyte interphases: Advanced characterization techniques and theoretical simulations
Solid electrolyte interphase (SEI) is an electrically insulating and ionically conductive
passivation layer which is formed on the electrode surface through electrolyte …
passivation layer which is formed on the electrode surface through electrolyte …
Nanoscale chemical reaction exploration with a quantum magnifying glass
Nanoscopic systems exhibit diverse molecular substructures by which they facilitate specific
functions. Theoretical models of them, which aim at describing, understanding, and …
functions. Theoretical models of them, which aim at describing, understanding, and …
Impact of electrolyte impurities and SEI composition on battery safety
Li-ion batteries have a potential risk of thermal runaway. Current safety evaluations in
academia and industry rely on experiments or semi-empirical simulations. This limits the …
academia and industry rely on experiments or semi-empirical simulations. This limits the …